Restarting a job with different k points

Asked by Minseon Gu on 2019-11-11

If a calculation needs large number of k-points, such as electrode calculation in transport, I have a memory shortage problem.

To solve this, I converged the DM with different k-points gradually. For example, I need kz = 100. In this case, I tried to start calculation with smaller k points (e.g. kz = 10). After getting converged DM with kz = 10, I increased the k-points to 20. By repeating this, at the end, I got the converged DM with kz = 100.

Is there any problems or issues in this strategy?

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
No assignee Edit question
Solved by:
Nick Papior
Solved:
2019-12-18
Last query:
2019-12-18
Last reply:
2019-11-11
Best Nick Papior (nickpapior) said : #1

No, that is doable.

But you shouldn't get any memory problems by starting with the higher k-value...

Minseon Gu (minseon) said : #2

Thanks Nick Papior, that solved my question.